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Compressive sampling in configuration interaction wavefunctions

Knowles, Peter James 2015. Compressive sampling in configuration interaction wavefunctions. Molecular Physics 113 (13-14) , pp. 1655-1660. 10.1080/00268976.2014.1003621

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The problem is considered of generating approximate quantum-mechanical wavefunctions that have as many as possible coefficients held exactly to zero for a given desired accuracy. Two approaches are adopted. In the first, perturbation theory within the Davidson diagonalisation algorithm is used to mask off small coefficients in the wavefunction against a predefined target energy threshold. Second, sparsity is introduced by penalty-function optimisation, with a norm-based compressive-sampling penalty function that decreases with increasing sparsity. The first approach is found to be robust and reliable, whereas the second does not succeed in keeping the wavefunction sparse.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Advanced Research Computing @ Cardiff (ARCCA)
Subjects: Q Science > QD Chemistry
Uncontrolled Keywords: configuration interaction, electron correlation, compression
Additional Information: Published online: 23 Jan 2015
Publisher: Taylor & Francis
ISSN: 0026-8976
Date of First Compliant Deposit: 30 March 2016
Date of Acceptance: 27 December 2014
Last Modified: 06 Jun 2017 13:34

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